PubChemLite - Tg(a-13:0/a-15:0/i-16:0)[rac] (C47H90O6)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)CC

InChI

InChI=1S/C47H90O6/c1-7-42(5)34-28-22-16-13-14-18-26-32-38-47(50)53-44(40-52-46(49)37-31-25-20-19-23-29-35-43(6)8-2)39-51-45(48)36-30-24-17-12-10-9-11-15-21-27-33-41(3)4/h41-44H,7-40H2,1-6H3/t42?,43?,44-/m1/s1

InChIKey

YRKMGZGNKDQYIS-JLITXCKKSA-N

Compound name

[(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] 14-methylpentadecanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	751.68105	300.7
[M+Na]+	773.66299	299.9
[M+NH4]+	768.70759	305.6
[M+K]+	789.63693	302.4
[M-H]-	749.66649	288.1
[M+Na-2H]-	771.64844	297.4
[M]+	750.67322	298.1
[M]-	750.67432	298.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

751.68105

300.7

[M+Na]+

773.66299

299.9

[M+NH4]+

768.70759

305.6

[M+K]+

789.63693

302.4

[M-H]-

749.66649

288.1

[M+Na-2H]-

771.64844

297.4

[M]+

750.67322

298.1

[M]-

750.67432

298.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Tg(a-13:0/a-15:0/i-16:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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